LAMMPS (29 Mar 2019)
  using 1 OpenMP thread(s) per MPI task
# 2d micelle simulation

dimension	2

neighbor	0.3 bin
neigh_modify	delay 5

atom_style	bond

# Soft potential push-off

read_data	data.micelle
  orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  1200 atoms
  scanning bonds ...
  1 = max bonds/atom
  reading bonds ...
  300 bonds
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors
  special bonds CPU = 0.00037837 secs
  read_data CPU = 0.00206876 secs
special_bonds	fene
  2 = max # of 1-2 neighbors
  2 = max # of special neighbors
  special bonds CPU = 0.000177383 secs

pair_style	soft 1.12246
pair_coeff	* * 0.0 1.12246

bond_style 	harmonic
bond_coeff	1 50.0 0.75

velocity	all create 0.45 2349852

variable	prefactor equal ramp(1.0,20.0)

fix		1 all nve
fix		2 all temp/rescale 100 0.45 0.45 0.02 1.0
fix		3 all adapt 1 pair soft a * * v_prefactor
fix		4 all enforce2d

thermo		50
run		1000
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.42246
  ghost atom cutoff = 1.42246
  binsize = 0.71123, bins = 51 51 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair soft, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.799 | 3.799 | 3.799 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         0.45   0.40003481 2.2200223e-06   0.84966203   0.78952518 
      50   0.47411013   0.67721272  0.057404514    1.2083323    1.3375852 
     100         0.45   0.73046745  0.054836584     1.234929    2.3196516 
     150   0.67521742   0.72402001  0.043490075    1.4421648    2.8744416 
     200         0.45   0.78481891  0.076931503    1.3113754    3.0412388 
     250   0.66479018   0.69790602  0.081075564    1.4432178    3.6917024 
     300         0.45   0.76820218  0.066727591    1.2845548    3.7861054 
     350   0.67619136     0.625715  0.072722727    1.3740656    4.2861621 
     400         0.45   0.68527759  0.090724527    1.2256271    4.4725214 
     450   0.56702844   0.64402767  0.080555563    1.2911391    4.7402211 
     500         0.45   0.64883009  0.078376672    1.1768318    4.7919294 
     550     0.564664   0.58260368  0.080779475    1.2275766    4.9855705 
     600         0.45   0.58193041  0.088386617     1.119942     5.131481 
     650   0.52110993    0.5415273  0.097683746    1.1598867    5.2500294 
     700         0.45   0.50856787  0.088471208    1.0466641    5.2550165 
     750   0.51510855   0.47441291  0.089429375    1.0785216     5.375763 
     800         0.45   0.49926696  0.085958476    1.0348504    5.4665914 
     850   0.50688494   0.46614429  0.088962292    1.0615691     5.556932 
     900         0.45   0.47785593   0.10150857    1.0289895    5.7765975 
     950   0.49590559   0.46050477  0.096404887     1.052402    5.8649245 
    1000         0.45   0.47691182   0.08808163    1.0146185    6.0177568 
Loop time of 0.208895 on 1 procs for 1000 steps with 1200 atoms

Performance: 2068027.282 tau/day, 4787.100 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.14142    | 0.14142    | 0.14142    |   0.0 | 67.70
Bond    | 0.008441   | 0.008441   | 0.008441   |   0.0 |  4.04
Neigh   | 0.025716   | 0.025716   | 0.025716   |   0.0 | 12.31
Comm    | 0.0036864  | 0.0036864  | 0.0036864  |   0.0 |  1.76
Output  | 0.0003562  | 0.0003562  | 0.0003562  |   0.0 |  0.17
Modify  | 0.023699   | 0.023699   | 0.023699   |   0.0 | 11.35
Other   |            | 0.00558    |            |       |  2.67

Nlocal:    1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    195 ave 195 max 195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3136 ave 3136 max 3136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3136
Ave neighs/atom = 2.61333
Ave special neighs/atom = 0.5
Neighbor list builds = 92
Dangerous builds = 0

unfix		3

# Main run

pair_style	lj/cut 2.5

# solvent/head - full-size and long-range

pair_coeff	1 1 1.0 1.0 2.5
pair_coeff	2 2 1.0 1.0 2.5
pair_coeff	1 2 1.0 1.0 2.5

# tail/tail - size-averaged and long-range

pair_coeff	3 3 1.0 0.75 2.5
pair_coeff	4 4 1.0 0.50 2.5
pair_coeff	3 4 1.0 0.67 2.5

# solvent/tail - full-size and repulsive

pair_coeff	1 3 1.0 1.0 1.12246
pair_coeff	1 4 1.0 1.0 1.12246

# head/tail - size-averaged and repulsive

pair_coeff	2 3 1.0 0.88 1.12246
pair_coeff	2 4 1.0 0.75 1.12246

thermo		50

#dump		1 all atom 2000 dump.micelle

#dump		2 all image 2000 image.*.jpg type type zoom 1.6
#dump_modify	2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75

#dump		3 all movie 2000 movie.mpg type type zoom 1.6
#dump_modify	3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75

reset_timestep	0
run		1000
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 26 26 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.024 | 4.024 | 4.024 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         0.45   -1.7056163   0.08808163   -1.1679097    3.9431686 
      50   0.59734982   -1.8103783  0.076066922   -1.1374593    3.2770557 
     100         0.45   -1.8347112  0.093132329   -1.2919539     3.024661 
     150   0.51924311   -1.8943977  0.076004124   -1.2995832    2.5570373 
     200         0.45   -1.8918672  0.082422107   -1.3598201    2.5629655 
     250   0.50281134    -1.920406  0.074011331   -1.3440023    2.3518682 
     300         0.45   -1.9351047  0.075337265   -1.4101424    2.3249947 
     350   0.47650026   -1.9313687  0.072115117   -1.3831504    2.1987532 
     400         0.45   -1.9554318  0.081603939   -1.4242028    2.0787066 
     450   0.47220236   -1.9468502  0.065625624   -1.4094157    2.0984288 
     500    0.4684673   -1.9444333  0.076696283   -1.3996601    2.0528682 
     550   0.47683128    -1.958676  0.070589719   -1.4116523    2.0856022 
     600   0.46851243   -1.9338267   0.07060548   -1.3950992      2.26405 
     650   0.46874142   -1.9462493  0.069134685   -1.4087638    2.1070263 
     700   0.46437384   -1.9309953  0.071977522   -1.3950309    2.2256923 
     750   0.47326225   -1.9484255  0.075435845   -1.4001218    2.0880254 
     800         0.45   -1.9646005  0.064159585   -1.4508159    2.0612696 
     850   0.46748307    -1.970559  0.060384874   -1.4430806    1.9472879 
     900   0.46909484    -1.953723  0.062470295   -1.4225488    2.0222909 
     950   0.45631531   -1.9387753  0.067536568   -1.4153037    2.0638421 
    1000         0.45   -1.9727646  0.058607721   -1.4645318    1.9982315 
Loop time of 0.252254 on 1 procs for 1000 steps with 1200 atoms

Performance: 1712557.882 tau/day, 3964.254 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.17177    | 0.17177    | 0.17177    |   0.0 | 68.09
Bond    | 0.0084555  | 0.0084555  | 0.0084555  |   0.0 |  3.35
Neigh   | 0.03991    | 0.03991    | 0.03991    |   0.0 | 15.82
Comm    | 0.0049119  | 0.0049119  | 0.0049119  |   0.0 |  1.95
Output  | 0.00039077 | 0.00039077 | 0.00039077 |   0.0 |  0.15
Modify  | 0.021131   | 0.021131   | 0.021131   |   0.0 |  8.38
Other   |            | 0.005685   |            |       |  2.25

Nlocal:    1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    415 ave 415 max 415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    8586 ave 8586 max 8586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 8586
Ave neighs/atom = 7.155
Ave special neighs/atom = 0.5
Neighbor list builds = 86
Dangerous builds = 0
Total wall time: 0:00:00
